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Computation 2017, 5(4), 44; doi:10.3390/computation5040044

Multiresolution Modeling of Semidilute Polymer Solutions: Coarse-Graining Using Wavelet-Accelerated Monte Carlo

1
Institute for Mathematics, Freie Universität Berlin, Berlin 14195, Germany
2
Department of Chemical and Biomolecular Engineering, University of South Alabama, Mobile, AL 36688, USA
3
Department of Chemical and Biomedical Engineering, West Virginia University, Morgantown, WV 26506, USA
*
Authors to whom correspondence should be addressed.
Received: 21 August 2017 / Revised: 20 September 2017 / Accepted: 25 September 2017 / Published: 28 September 2017
(This article belongs to the Special Issue Computation in Molecular Modeling)
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Abstract

We present a hierarchical coarse-graining framework for modeling semidilute polymer solutions, based on the wavelet-accelerated Monte Carlo (WAMC) method. This framework forms a hierarchy of resolutions to model polymers at length scales that cannot be reached via atomistic or even standard coarse-grained simulations. Previously, it was applied to simulations examining the structure of individual polymer chains in solution using up to four levels of coarse-graining (Ismail et al., J. Chem. Phys., 2005, 122, 234901 and Ismail et al., J. Chem. Phys., 2005, 122, 234902), recovering the correct scaling behavior in the coarse-grained representation. In the present work, we extend this method to the study of polymer solutions, deriving the bonded and non-bonded potentials between coarse-grained superatoms from the single chain statistics. A universal scaling function is obtained, which does not require recalculation of the potentials as the scale of the system is changed. To model semi-dilute polymer solutions, we assume the intermolecular potential between the coarse-grained beads to be equal to the non-bonded potential, which is a reasonable approximation in the case of semidilute systems. Thus, a minimal input of microscopic data is required for simulating the systems at the mesoscopic scale. We show that coarse-grained polymer solutions can reproduce results obtained from the more detailed atomistic system without a significant loss of accuracy. View Full-Text
Keywords: multiscale simulations; structure-based coarse-graining; wavelet transform; Monte Carlo simulation of self-avoiding polymer chains multiscale simulations; structure-based coarse-graining; wavelet transform; Monte Carlo simulation of self-avoiding polymer chains
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Agarwal, A.; Rabideau, B.D.; Ismail, A.E. Multiresolution Modeling of Semidilute Polymer Solutions: Coarse-Graining Using Wavelet-Accelerated Monte Carlo. Computation 2017, 5, 44.

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